GENERAL INFO

Title: 000023011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -556.012140562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5420 2.0619 -0.0555 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6592 -67.2079 -88.8336 1.7560 0.2076 -0.4655

JOB |

Energies

Energy Value Units
SCF Done: -556.012141549 Eh
Zero-point correction 0.201071 Eh
Thermal correction to Energy 0.211843 Eh
Thermal correction to Enthalpy 0.212788 Eh
Thermal correction to Gibbs Free Energy 0.164876 Eh
Sum of electronic and zero-point Energies -555.811070 Eh
Sum of electronic and thermal Energies -555.800298 Eh
Sum of electronic and thermal Enthalpies -555.799354 Eh
Sum of electronic and thermal Free Energies -555.847265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6030 -2.0454 0.0236 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6061 -67.4820 -88.8474 -1.8108 0.0085 -0.0653

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